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1.7113 1.6682 1.6701 1.7751 9.7867 2.2519 10.8112 12.2822 6.2825 6.4678 6.3713 6.3993 6.3187 6.7223 6.8163 6.9062 7.0371 7.0617 7.1105 7.4080 7.7240 8.5600 9.2906 0.3153 1.0058 0.6563 1.7778 0.7242 0.9902 25.5658 7.3107 1.1094 15.6423 1.1566 2.7751 4.8933 0.6942 0.7800 2.9585 6.9937 11.4270 2.9189 1.3834 1.6578 2.9837 16.1253 104.3417 5.4585 8.7201 20.3455 10.7153 54.9417 7.3930 5.2009 11.9235 1.5665 9.7696 0.2341 16.6070 1.4472 1.0610 4.6945 4.4598 3.0100 1.0250 6.9694 1.5620 2.3768 0.4360 14.9948 4.2054 9.4501 7.6934 4.7358 1.0041 2.9798 5.3552 2.4515 2.5234 1.4535 40.8782 12.4148 9.8766 53.5759 69.0540 34.4562 38.5701 35.6358 27.6243 47.2918 43.6330 46.3097 14.9833 13.7656 16.4164 24.1472 0.4694 0.3693 5.9665 0.1969 3.8668 2.9086 0.4194 0.8070 1.0910 1.6550 0.1158 1.5376 1.8368 3.6944 4.6948 3.3892 3.9326 4.3035 4.3710 6.9251 4.3570 3.2499 4.5950 10.6700 8.7438 3.8319 4.4001 7.9272 3.7690 4.5573 4.6647 3.0902 0.5353 4.0450 6.8641 6.5721 5.7295 6.2523 7.3593 10.9086 4.1869 5.6901 25.3321 5.3472 2.9562 15.8562 20.6580 7.2267 15.3840 2.4770 4.2250 11.7731 1.9125 63.5292 26.8712 11.6828 22.1935 9.4037 60.7073 10.1391 108.9671 208.3936 60.0325 84.2864 182.3453 63.1005 176.5427 124.4167 62.4848 80.5286 56.8336 33.9935 163.5036 132.7067 74.4843 114.3616 73.9940 0.7463 0.5919 0.7489 0.7128 0.3166 0.5789 0.7143 0.7481 0.7301 0.4666 0.6974 0.6676 0.3002 0.7332 0.1636 0.7210 0.6654 0.2348 0.3173 0.7271 0.2107 0.1235 0.7488 0.2877 0.5483 0.4893 0.6853 0.6591 0.7458 0.2088 0.7485 0.7294 0.5569 0.7500 0.5160 0.2129 0.4631 0.7498 0.7381 0.7496 0.4137 0.5488 0.6261 0.3181 0.4679 0.7255 0.6635 0.3103 0.4637 0.7344 0.7071 0.5175 0.5672 0.7500 0.6961 0.7286 0.1240 0.7388 0.1606 0.3185 0.5029 0.5148 0.1734 0.1841 0.0206 0.7418 0.6015 0.6376 0.6355 0.6879 0.1705 0.3257 0.6686 0.1276 0.7494 0.8547 0.7436 0.8564 0.8323 0.4809 0.7333 0.8333 0.8559 0.8440 0.6363 0.8217 0.8007 0.4618 0.8460 0.2811 0.8379 0.7991 0.3803 0.4817 0.8420 0.3480 0.2198 0.8564 0.4468 0.7083 0.6571 0.8133 0.7945 0.8544 0.3455 0.8561 0.8435 0.7154 0.8571 0.6807 0.3511 0.6331 0.8570 0.8493 0.8569 0.5853 0.7086 0.7701 0.4826 0.6375 0.8409 0.7977 0.4737 0.6336 0.8468 0.8285 0.6821 0.7238 0.8571 0.8208 0.8430 0.2206 0.8498 0.2768 0.4831 0.6692 0.6797 0.2955 0.3109 0.0405 0.8518 0.7512 0.7787 0.7771 0.8151 0.2913 0.4914 0.8014 0.2264 0.8567 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 6 6 6 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1170.79215 2543.29073 3461.96681 0.99995 0.01012 0.00121 -0.01013 0.99993 0.00577 -0.00115 -0.00578 0.99998 1 0.07398 0.03406 0.02502 1.54147 0.70961 0.52131 99.56 151.97 167.81 234.89 299.56 359.68 386.75 399.83 419.90 470.18 537.63 645.99 682.41 746.27 788.56 903.65 915.55 993.47 1113.24 1131.54 1163.94 1200.80 1280.09 1408.37 1440.26 1471.42 1481.72 1492.81 1531.45 1560.75 1602.79 1645.04 1670.42 1684.17 1712.48 1753.88 1791.10 1805.98 1842.36 1879.50 1922.47 1970.32 2010.47 2079.52 2087.58 2125.44 2164.93 2193.96 2219.03 2225.80 2255.10 2284.22 2285.91 2353.69 2361.39 2373.65 2539.81 2642.97 2661.18 2716.12 4510.16 4579.36 4593.48 4604.84 4614.33 4632.15 4657.24 4699.44 4733.44 4792.80 4824.34 4874.81 4932.03 5349.17 5464.18 0.253667 0.264603 0.265547 0.217200 -479.416557 -479.405620 -479.404676 -479.453023 1.621566D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1C(N)CC2=C1CC=C2C=C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 37.831737 25.934895 12.024602 22.765149 8 6 8 |36.858105| |12.420209|36.858105| |7.305170|12.205190|36.858105| |6.635726|7.544578|13.108144|53.358707| |5.621976|7.656539|12.302225|10.420619|36.858105| |5.687810|8.045650|8.068792|7.159948|12.656799|36.858105| |7.546488|12.648649|8.107871|7.151434|8.111305|14.386193|36.858105| |5.459872|6.832432|4.962995|5.075358|5.149821|8.194896|12.687278|36.858105| |4.150621|4.973704|4.282004|4.501122|5.053547|8.382446|8.184457|12.610018|36.858105| |4.190407|5.166601|4.968375|5.095707|6.823019|12.836556|8.285837|8.094415|14.241043|36.858105| |3.267449|3.804546|3.927539|4.331426|5.418644|7.175512|5.124605|5.048957|7.667371|12.982685|36.858105| |3.028480|3.466488|3.827135|4.389127|5.478849|5.992676|4.287349|3.936789|5.133954|7.636757|14.402264|36.858105| |17.572875|8.741725|6.518858|9.587504|4.777603|4.494168|5.491618|4.236527|3.380226|3.442132|2.807953|2.668137|0.500000| |17.533208|8.806633|5.389347|6.580712|4.514251|4.966582|6.838803|5.807282|4.197974|3.971112|3.094367|2.802861|0.301574|0.500000| |17.580431|8.761814|6.721374|8.795761|5.990037|5.865511|6.851755|5.068117|4.162094|4.368087|3.470732|3.267569|0.302238|0.300924|0.500000| |8.906610|17.497575|8.731096|8.509433|5.674899|5.986985|8.806019|6.107547|4.385322|4.337160|3.309841|3.014547|0.214164|0.212772|0.173491|0.500000| |5.523578|8.915890|17.456969|12.238825|8.938023|6.825456|6.874754|4.617043|4.042582|4.607539|3.731992|3.631987|0.143516|0.124145|0.137400|0.231007|0.500000| |4.959180|5.616234|9.384045|25.861891|7.138148|4.714651|4.420260|3.278150|3.032274|3.500582|3.103275|3.254297|0.143654|0.107619|0.139432|0.135619|0.217870|0.500000| |6.258466|6.852188|9.354915|25.860731|5.662667|4.380150|4.631825|3.441917|2.990838|3.265889|2.789778|2.791114|0.205766|0.131200|0.156277|0.178450|0.221213|0.329425|0.500000| |4.311260|5.628375|8.698147|8.657854|17.541266|8.715973|5.974048|4.297624|4.447749|6.038490|5.402426|5.929124|0.107265|0.100517|0.124648|0.129323|0.227319|0.186946|0.138042|0.500000| |5.515749|6.304541|8.714671|10.067218|17.517317|8.817072|6.387828|4.464594|4.461305|5.856914|5.029751|5.354992|0.132178|0.122274|0.181184|0.131618|0.175794|0.197008|0.148704|0.301834|0.500000| |5.637484|6.023768|4.307089|4.696070|4.371429|6.196436|8.781998|17.497636|8.808497|6.159328|4.290528|3.458362|0.120311|0.183672|0.147206|0.150629|0.108547|0.083825|0.089556|0.101379|0.111947|0.500000| |4.697392|5.965268|4.447709|4.628423|4.356791|6.184412|8.785990|17.495373|8.790998|6.135574|4.272716|3.426207|0.106930|0.140544|0.116467|0.167698|0.122246|0.083842|0.089899|0.105991|0.103917|0.302714|0.500000| |3.436256|3.921829|3.450912|3.793921|3.969876|5.739587|5.656478|8.341482|17.728757|8.869554|6.767310|4.609826|0.080134|0.098584|0.095926|0.099797|0.092137|0.072023|0.071139|0.100993|0.100674|0.197476|0.197481|0.500000| |2.870619|3.263275|3.267347|3.696205|4.177416|5.359252|4.289611|4.585192|7.103689|8.847288|17.671993|9.211311|0.069292|0.077444|0.083716|0.081174|0.087623|0.073489|0.067571|0.115715|0.109329|0.111444|0.111686|0.205363|0.500000| |3.267255|3.763579|4.422244|5.109909|6.864251|6.475019|4.467942|3.824386|4.623406|6.820093|9.042851|17.737295|0.080492|0.081654|0.099124|0.089275|0.114453|0.107559|0.087911|0.219938|0.192738|0.093544|0.092277|0.111343|0.173755|0.500000| |2.594651|2.899801|3.172374|3.771123|4.240455|4.480633|3.460186|3.277835|4.166008|5.504419|9.117018|17.721684|0.064646|0.067491|0.077392|0.071627|0.084846|0.078508|0.067775|0.128406|0.117588|0.081967|0.081355|0.109821|0.221293|0.289754|0.500000| 479.355293 -2500.499534 919.386594 -69.191106 -1170.948754 691.278531 -479.670223 2.000657 4040000000000001 41914B2EBFFFFFFE 41292789D1745D14 40BEF70000000001 402A000000000000 4133B2A000000000